3-methyl-3-(4-methylimidazol-1-yl)butan-2-one

C9H14N2O — CID 143428338

IUPAC3-methyl-3-(4-methylimidazol-1-yl)butan-2-one
SMILESCC(=O)C(C)(C)n1cnc(C)c1
InChIInChI=1S/C9H14N2O/c1-7-5-11(6-10-7)9(3,4)8(2)12/h5-6H,1-4H3
InChIKeyYETOMIQTWYDPKY-UHFFFAOYSA-N
MW166.22 g/mol
LogP1.52
Rot. Bonds2

About 3-methyl-3-(4-methylimidazol-1-yl)butan-2-one

3-methyl-3-(4-methylimidazol-1-yl)butan-2-one (PubChem CID 143428338) has the molecular formula C9H14N2O and a molecular weight of 166.22 g/mol. Its IUPAC name is 3-methyl-3-(4-methylimidazol-1-yl)butan-2-one.

Molecular Properties

Compound Name3-methyl-3-(4-methylimidazol-1-yl)butan-2-one
PubChem CID143428338
Molecular FormulaC9H14N2O
Molecular Weight166.22 g/mol
Exact Mass166.11
IUPAC Name3-methyl-3-(4-methylimidazol-1-yl)butan-2-one
SMILESCC(=O)C(C)(C)n1cnc(C)c1
InChIInChI=1S/C9H14N2O/c1-7-5-11(6-10-7)9(3,4)8(2)12/h5-6H,1-4H3
InChIKeyYETOMIQTWYDPKY-UHFFFAOYSA-N
XLogP1.52
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.22
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-3-(4-methylimidazol-1-yl)butan-2-one?
The IUPAC name of 3-methyl-3-(4-methylimidazol-1-yl)butan-2-one (CID 143428338) is 3-methyl-3-(4-methylimidazol-1-yl)butan-2-one.
What is the SMILES notation for 3-methyl-3-(4-methylimidazol-1-yl)butan-2-one?
The canonical SMILES for 3-methyl-3-(4-methylimidazol-1-yl)butan-2-one is CC(=O)C(C)(C)n1cnc(C)c1.
What is the InChIKey of 3-methyl-3-(4-methylimidazol-1-yl)butan-2-one?
The InChIKey is YETOMIQTWYDPKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O/c1-7-5-11(6-10-7)9(3,4)8(2)12/h5-6H,1-4H3.
What are the key properties of 3-methyl-3-(4-methylimidazol-1-yl)butan-2-one?
3-methyl-3-(4-methylimidazol-1-yl)butan-2-one has a molecular weight of 166.22 g/mol, XLogP of 1.52, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3-(4-methylimidazol-1-yl)butan-2-one is sourced from PubChem (CID 143428338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).